N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H29N7O3S — CID 129144570

About N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 129144570) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 129144570
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3S(C)=O)c1
• InChI: InChI=1S/C27H29N7O3S/c1-4-24(35)28-20-6-5-7-22(18-20)37-26-23-12-13-34(38(3)36)25(23)30-27(31-26)29-19-8-10-21(11-9-19)33-16-14-32(2)15-17-33/h4-13,18H,1,14-17H2,2-3H3,(H,28,35)(H,29,30,31)
• InChIKey: AJIPQGYCZPDNGO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 129144570) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3S(C)=O)c1.

What is the InChIKey of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is AJIPQGYCZPDNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-4-24(35)28-20-6-5-7-22(18-20)37-26-23-12-13-34(38(3)36)25(23)30-27(31-26)29-19-8-10-21(11-9-19)33-16-14-32(2)15-17-33/h4-13,18H,1,14-17H2,2-3H3,(H,28,35)(H,29,30,31).

What are the key properties of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 531.64 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 129144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).